[
  {
    "molid": "mol27555",
    "smiles": "NC(=S)NC(=O)c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[SH+])NC(=O)c1ccc(Cl)cc1",
        "std_free_energy": 11.749900817871094,
        "relative_population": 0.2518023670035925
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=S)NC(=[OH+])c1ccc(Cl)cc1",
        "std_free_energy": 10.66087818145752,
        "relative_population": 0.7481976329964076
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=[SH+])NC(=[OH+])c1ccc(Cl)cc1",
        "std_free_energy": 15.413460731506348,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -4.93,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]